[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid

C14H14BNO3 — CID 77022530

IUPAC[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCC=Cc2ccccc2)c1
InChIInChI=1S/C14H14BNO3/c17-15(18)13-9-14(11-16-10-13)19-8-4-7-12-5-2-1-3-6-12/h1-7,9-11,17-18H,8H2
InChIKeyVNJYOXLCCWMAKG-UHFFFAOYSA-N
MW255.08 g/mol
LogP0.85
Rot. Bonds5

About [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid

[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid (PubChem CID 77022530) has the molecular formula C14H14BNO3 and a molecular weight of 255.08 g/mol. Its IUPAC name is [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
PubChem CID77022530
Molecular FormulaC14H14BNO3
Molecular Weight255.08 g/mol
Exact Mass255.11
IUPAC Name[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCC=Cc2ccccc2)c1
InChIInChI=1S/C14H14BNO3/c17-15(18)13-9-14(11-16-10-13)19-8-4-7-12-5-2-1-3-6-12/h1-7,9-11,17-18H,8H2
InChIKeyVNJYOXLCCWMAKG-UHFFFAOYSA-N
XLogP0.85
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid
CID 70960856
[3-[(E)-3-phenylprop-2-enoxy]phenyl]boronic acid
CID 43327904
[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid
CID 102939984
3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
[5-[(5-methyl-3-pyridinyl)methoxy]-3-pyridinyl]boronic acid
CID 102881795
2-[(E)-3-phenylprop-2-enoxy]phenol
CID 12554327
[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid
CID 64565282
N-methyl-1-[5-(3-phenylprop-2-enoxy)-2-pyridinyl]methanamine
CID 79775593
[5-(3-methylbut-3-enoxy)-3-pyridinyl]boronic acid
CID 114472984
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616
5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine
CID 77124768
1-[(E)-3-phenylprop-2-enoxy]-3-(trifluoromethoxy)benzene
CID 135029746

Frequently Asked Questions

What is the IUPAC name of [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid (CID 77022530) is [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid is OB(O)c1cncc(OCC=Cc2ccccc2)c1.
What is the InChIKey of [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid?
The InChIKey is VNJYOXLCCWMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3/c17-15(18)13-9-14(11-16-10-13)19-8-4-7-12-5-2-1-3-6-12/h1-7,9-11,17-18H,8H2.
What are the key properties of [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid?
[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid has a molecular weight of 255.08 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 77022530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).